4-methoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzaldehyde

• ChemBase编号: 188512
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(Cc2c(ccc(c2)C=O)OC)C(c2cnccc2)CCCC1
• Canonical SMILES: O=Cc1ccc(c(c1)CN1CCCCC1c1cccnc1)OC
• InChI: InChI=1S/C19H22N2O2/c1-23-19-8-7-15(14-22)11-17(19)13-21-10-3-2-6-18(21)16-5-4-9-20-12-16/h4-5,7-9,11-12,14,18H,2-3,6,10,13H2,1H3
• InChIKey: JFLRQHFNVMTJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzaldehyde
• IUPAC传统名: 4-methoxy-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}benzaldehyde

登记号

• PubChem SID: 164244422
• PubChem CID: 616000

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4201502
• LogD (pH = 7.4): 2.7532706
• Log P: 2.8864076
• 摩尔折射率: 91.9158 cm^3
• 极化性: 35.27932 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds